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PUBCHEM-ZINC06592793

 MMsINC code: MMs03811449
Type: Neutral
Formula: C8H16OS
SMILES:   S1(=O)CC(CC1)CCCC
InChI:   InChI=1/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -2.151  SlogP: 1.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080991  Sterimol/B1: 2.6606  Sterimol/B2: 3.10242  Sterimol/B3: 3.73384
  Sterimol/B4: 3.82436  Sterimol/L: 12.1811 
 
 Surface and Volume Properties
  Accessible surface: 370.084  Positive charged surface: 292.243  Negative charged surface: 77.8408  Volume: 167.875
  Hydrophobic surface: 310.332  Hydrophilic surface: 59.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.